All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 121.38 | -7.5982 | 122.25 | -6.7262 |
| 2 | 20.24 | 10.0356 | 21.74 | 11.5394 |
| 3 | -48.59 | 15.9296 | -46.69 | 17.8259 |
| 4 | 65.57 | 1.3545 | 68.88 | 4.6631 |
| 5 | 106.18 | 2.8372 | 107.93 | 4.5931 |
| 6 | 103.32 | 8.4595 | 104.90 | 10.0404 |
| 7 | -81.81 | 1.9854 | -81.43 | 2.3663 |
| 8 | -89.69 | -1.8246 | -89.39 | -1.5261 |
| 9 | 117.28 | 15.4283 | 120.05 | 18.1933 |
| 10 | 63.33 | -10.1029 | 64.39 | -9.0426 |
| 11 | -61.08 | 8.8471 | -59.79 | 10.1379 |
| 12 | 10.32 | 4.0307 | 10.66 | 4.3642 |
| 13 | -3.62 | 4.1066 | -1.89 | 5.8354 |
| 14 | 208.58 | -4.2628 | 209.76 | -3.0765 |
| 15 | 161.62 | -6.1683 | 164.08 | -3.7028 |
| 16 | 72.99 | 2.3389 | 73.26 | 2.6044 |
| 17 | 90.52 | -3.2699 | 92.57 | -1.2226 |
| 18 | 0.11 | 2.2511 | 0.68 | 2.8202 |
| 19 | 89.27 | 9.4561 | 91.20 | 11.3864 |
| 20 | 318.33 | 3.2055 | 319.72 | 4.5892 |
| 21 | 141.04 | -4.3486 | 143.56 | -1.8275 |
| 22 | 83.55 | 1.5258 | 85.41 | 3.3856 |
| 23 | 32.29 | -1.1155 | 32.70 | -0.7038 |
| 24 | 173.66 | 7.0414 | 176.34 | 9.7148 |
| 25 | -31.81 | 2.9858 | -30.00 | 4.8024 |
| 26 | -49.58 | 4.3390 | -48.55 | 5.3754 |
| 27 | -66.80 | -2.5412 | -66.59 | -2.3367 |
| 28 | 235.46 | 7.1640 | 237.37 | 9.0744 |
| 29 | 132.81 | -8.7130 | 136.53 | -4.9954 |
| 30 | 6.52 | 11.7586 | 7.81 | 13.0487 |
| 31 | 200.51 | 1.1525 | 202.07 | 2.7110 |
| 32 | 333.69 | -13.0732 | 336.09 | -10.6779 |
| 33 | 246.32 | -0.5229 | 248.20 | 1.3601 |
| 34 | -3.92 | 5.7927 | -2.60 | 7.1175 |
| 35 | -7.97 | -3.0540 | -6.98 | -2.0659 |
| 36 | -40.73 | -6.3020 | -39.33 | -4.9023 |
| 37 | -206.35 | -6.9871 | -202.55 | -3.1898 |
| 38 | 51.04 | 9.3900 | 53.09 | 11.4368 |
| 39 | 30.59 | 5.0681 | 33.56 | 8.0339 |
| 40 | 152.59 | 7.6106 | 156.96 | 11.9779 |
| 41 | 282.21 | 9.0756 | 284.84 | 11.7023 |
| 42 | 318.41 | 2.3259 | 319.91 | 3.8264 |
| 43 | 21.99 | -9.8638 | 25.37 | -6.4799 |
| 44 | 4.05 | 0.2955 | 4.57 | 0.8211 |
| 45 | 66.37 | 0.8220 | 66.77 | 1.2269 |
| 46 | 41.62 | 4.9972 | 42.45 | 5.8309 |
| 47 | 56.06 | 6.5478 | 57.01 | 7.4989 |
| 48 | 87.60 | -8.7244 | 89.91 | -6.4156 |
| 49 | 92.49 | -1.0128 | 95.92 | 2.4176 |
| 50 | 60.45 | -2.1747 | 62.48 | -0.1401 |
| 51 | 90.72 | 2.4228 | 91.88 | 3.5840 |
| 52 | -12.08 | 0.6157 | -10.56 | 2.1385 |
| 53 | 45.47 | -2.5114 | 46.64 | -1.3408 |
| 54 | 24.39 | 7.4425 | 27.91 | 10.9613 |
| 55 | 417.59 | -16.0713 | 421.91 | -11.7523 |
| 56 | 242.63 | -5.8228 | 243.93 | -4.5273 |
| 57 | 66.24 | 0.9455 | 66.56 | 1.2606 |
| 58 | 18.03 | 4.8117 | 18.66 | 5.4404 |
| 59 | 47.28 | -2.5388 | 48.73 | -1.0895 |
| 60 | 291.56 | 9.4335 | 293.79 | 11.6727 |
| 61 | 93.69 | -3.2493 | 96.45 | -0.4935 |
| 62 | 1.96 | -0.2486 | 2.80 | 0.5896 |
| 63 | 323.11 | -7.9866 | 327.28 | -3.8192 |
| 64 | -43.26 | 2.0960 | -42.80 | 2.5543 |
| 65 | 171.79 | -13.5654 | 175.63 | -9.7260 |
| 66 | 16.50 | 8.6198 | 18.02 | 10.1400 |
| 67 | 139.07 | 5.3525 | 140.25 | 6.5307 |
| 68 | 111.08 | 7.3272 | 111.95 | 8.1990 |
| 69 | 206.62 | 5.3713 | 208.20 | 6.9519 |
| 70 | 65.21 | 2.6117 | 67.83 | 5.2401 |
| 71 | 87.10 | -8.2204 | 88.73 | -6.5885 |
| 72 | 133.10 | -15.8390 | 133.90 | -15.0339 |
| 73 | -33.49 | 4.0151 | -32.50 | 4.9995 |
| 74 | 22.17 | 4.7745 | 23.08 | 5.6904 |
| 75 | 39.31 | 6.7569 | 41.11 | 8.5541 |
| 76 | 67.63 | 2.1319 | 67.92 | 2.4239 |
| 77 | 105.55 | 13.9139 | 107.48 | 15.8411 |
| 78 | 219.43 | -5.8042 | 221.53 | -3.7087 |
| 79 | 138.56 | -0.9802 | 139.90 | 0.3640 |
| 80 | 39.51 | 2.2869 | 40.66 | 3.4447 |
| 81 | 88.74 | 1.9190 | 89.64 | 2.8172 |
| 82 | -118.34 | 2.0990 | -117.18 | 3.2624 |
| 83 | -169.11 | -0.0661 | -167.74 | 1.3108 |
| 84 | -18.99 | -0.6437 | -18.45 | -0.1064 |
| 85 | -135.87 | -18.1523 | -135.34 | -17.6226 |
| 86 | 10.34 | 3.9797 | 10.69 | 4.3306 |
| 87 | -55.73 | -1.2673 | -54.43 | 0.0283 |
| 88 | -392.42 | 2.4634 | -390.27 | 4.6175 |
| 89 | -190.55 | 9.6262 | -189.14 | 11.0435 |
| 90 | -107.26 | 1.7388 | -106.81 | 2.1918 |
| 91 | 28.15 | -9.5120 | 29.82 | -7.8403 |
| 92 | -9.46 | -1.6142 | -7.38 | 0.4603 |
| 93 | 24.59 | 7.1879 | 25.93 | 8.5302 |
| 94 | 35.00 | -9.6240 | 36.63 | -7.9920 |
| 95 | -345.80 | -3.9839 | -342.38 | -0.5609 |
| 96 | -81.84 | 5.9046 | -80.54 | 7.2088 |
| 97 | -135.99 | -4.5293 | -133.98 | -2.5149 |
| 98 | 170.16 | -11.4419 | 171.97 | -9.6373 |
| 99 | 61.96 | -5.9067 | 63.29 | -4.5810 |
| 100 | -96.09 | 2.7601 | -95.75 | 3.1074 |
| 101 | 14.85 | -5.6016 | 16.04 | -4.4176 |
| 102 | -12.17 | -1.6353 | -9.15 | 1.3785 |
| 103 | -167.09 | 4.6025 | -165.67 | 6.0235 |
| 104 | -211.30 | -3.3954 | -210.61 | -2.7100 |
| 105 | -102.34 | 4.9429 | -101.05 | 6.2372 |
| 106 | -96.97 | 3.9490 | -95.39 | 5.5287 |
| 107 | -105.76 | 19.0406 | -104.44 | 20.3546 |
| 108 | -118.70 | 7.2612 | -116.51 | 9.4537 |
| 109 | -1.93 | 6.5488 | -1.29 | 7.1821 |
| 110 | -190.22 | -3.2026 | -188.77 | -1.7618 |
| 111 | -354.04 | 8.3091 | -352.87 | 9.4859 |
| 112 | -367.21 | -7.3724 | -365.15 | -5.3069 |
| 113 | 35.78 | -9.6882 | 38.51 | -6.9566 |
| 114 | -137.35 | 9.5467 | -135.18 | 11.7206 |
| 115 | -64.91 | 3.0361 | -63.75 | 4.1931 |
| 116 | 270.30 | -4.8501 | 272.44 | -2.7099 |
| 117 | -24.89 | 0.5670 | -23.84 | 1.6217 |
| 118 | 41.19 | -11.3768 | 42.02 | -10.5438 |
| 119 | 238.10 | -3.2647 | 239.51 | -1.8602 |
| 120 | 45.86 | 0.6882 | 47.11 | 1.9388 |
| 121 | -63.16 | -3.7103 | -62.61 | -3.1649 |
| 122 | 179.48 | -13.3853 | 181.20 | -11.6696 |
| 123 | -116.79 | 8.7815 | -115.07 | 10.4979 |
| 124 | -307.34 | 4.0436 | -306.43 | 4.9573 |
| 125 | 49.59 | -13.0356 | 52.65 | -9.9733 |
| 126 | 56.08 | -3.9688 | 57.73 | -2.3221 |
| 127 | -66.62 | -2.5182 | -66.46 | -2.3601 |
| 128 | -68.10 | -5.9212 | -64.03 | -1.8487 |
| 129 | -582.77 | -12.1524 | -581.14 | -10.5258 |
| 130 | -190.52 | 1.5875 | -189.06 | 3.0454 |
| 131 | -97.36 | -1.3600 | -95.96 | 0.0372 |
| 132 | -34.33 | 3.5798 | -33.14 | 4.7658 |
| 133 | 114.40 | 6.7557 | 116.34 | 8.6904 |
| 134 | -77.80 | 4.1372 | -77.50 | 4.4399 |
| 135 | 50.57 | 11.0647 | 52.79 | 13.2815 |
| 136 | 46.20 | -2.9768 | 47.66 | -1.5143 |
| 137 | -7.45 | -1.0978 | -7.16 | -0.8096 |
| 138 | 46.28 | -1.1849 | 47.62 | 0.1487 |
| 139 | -266.86 | -0.1636 | -265.02 | 1.6794 |
| 140 | 16.65 | -8.7401 | 17.96 | -7.4246 |
| 141 | -116.54 | -1.7423 | -115.00 | -0.2010 |
| 142 | -100.63 | -14.3645 | -98.29 | -12.0262 |
| 143 | -189.36 | 3.0568 | -187.99 | 4.4208 |
| 144 | 179.07 | 0.0092 | 181.37 | 2.3115 |
| 145 | -151.26 | 22.6302 | -149.97 | 23.9250 |
| 146 | -58.88 | -3.8737 | -57.80 | -2.7991 |
| 147 | -65.50 | 2.5602 | -64.51 | 3.5448 |
| 148 | -263.81 | -4.0346 | -262.67 | -2.8974 |
| 149 | -115.12 | 1.8792 | -113.36 | 3.6347 |
| 150 | -114.72 | 4.6426 | -113.33 | 6.0399 |
| 151 | -220.78 | 4.4288 | -219.89 | 5.3170 |
| 152 | 53.10 | -6.0858 | 54.63 | -4.5520 |
| 153 | 284.83 | -16.8221 | 288.17 | -13.4786 |
| 154 | -311.73 | 0.9309 | -310.87 | 1.7869 |
| 155 | -71.59 | 0.6391 | -70.54 | 1.6889 |
| 156 | -73.66 | 4.1282 | -72.59 | 5.2035 |
| 157 | -239.67 | 1.0123 | -239.12 | 1.5600 |
| 158 | -174.65 | -10.5221 | -173.49 | -9.3697 |
| 159 | 174.77 | -5.6253 | 178.70 | -1.6946 |
| 160 | 129.46 | 1.6357 | 132.28 | 4.4609 |
| 161 | -68.43 | 10.9245 | -65.98 | 13.3721 |
| 162 | -66.78 | -2.5275 | -66.65 | -2.4005 |
| 163 | -48.23 | -5.7483 | -46.01 | -3.5305 |
| 164 | 49.49 | -2.7991 | 51.32 | -0.9686 |
| 165 | -146.36 | -9.7259 | -144.63 | -7.9999 |
| MD | 0.11 | 1.72 | ||
| MAD | 5.63 | 5.69 | ||
| RMSD | 7.13 | 7.24 | ||